Monte Carlo simulations of sorption and diffusion of isobutane in silicalite

被引：29

作者：

Paschek, D ^{[1
]}

Krishna, R ^{[1
]}

机构：

[1] Univ Amsterdam, Dept Chem Engn, NL-1018 WV Amsterdam, Netherlands

来源：

CHEMICAL PHYSICS LETTERS | 2001年 / 342卷 / 1-2期

关键词：

D O I：

10.1016/S0009-2614(01)00382-7

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We report kinetic Monte Carlo (KMC) and configurational-biased Monte Carlo (CBMC) simulations of isobutane adsorbed in zeolite silicalite. The CBMC simulations provide evidence for the presence of repulsive interactions between molecules adsorbed at adjacent intersection and straight-channel sites. KMC simulations show that even weak repulsive interactions have a strong influence on the diffusivities at higher loadings and therefore could serve as a possible explanation for the experimentally observed change of the apparent activation energy of self- and Maxwell-Stefan diffusion coefficients in this regime. (C) 2001 Elsevier Science B.V. All rights reserved.

引用

页码：148 / 154

页数：7